8-(1,10-phenanthrolin-5-ylsulfanyl)octyl N-(3-trimethoxysilylpropyl)carbamate

C27H39N3O5SSi — CID 155602685

IUPAC8-(1,10-phenanthrolin-5-ylsulfanyl)octyl N-(3-trimethoxysilylpropyl)carbamate
SMILESCO[Si](CCCNC(=O)OCCCCCCCCSc1cc2cccnc2c2ncccc12)(OC)OC
InChIInChI=1S/C27H39N3O5SSi/c1-32-37(33-2,34-3)20-12-17-30-27(31)35-18-8-6-4-5-7-9-19-36-24-21-22-13-10-15-28-25(22)26-23(24)14-11-16-29-26/h10-11,13-16,21H,4-9,12,17-20H2,1-3H3,(H,30,31)
InChIKeyWAYXZYMXXZGIEO-UHFFFAOYSA-N
MW545.78 g/mol
LogP6.21
Rot. Bonds17

About 8-(1,10-phenanthrolin-5-ylsulfanyl)octyl N-(3-trimethoxysilylpropyl)carbamate

8-(1,10-phenanthrolin-5-ylsulfanyl)octyl N-(3-trimethoxysilylpropyl)carbamate (PubChem CID 155602685) has the molecular formula C27H39N3O5SSi and a molecular weight of 545.78 g/mol. Its IUPAC name is 8-(1,10-phenanthrolin-5-ylsulfanyl)octyl N-(3-trimethoxysilylpropyl)carbamate.

Molecular Properties

Compound Name8-(1,10-phenanthrolin-5-ylsulfanyl)octyl N-(3-trimethoxysilylpropyl)carbamate
PubChem CID155602685
Molecular FormulaC27H39N3O5SSi
Molecular Weight545.78 g/mol
Exact Mass545.24
IUPAC Name8-(1,10-phenanthrolin-5-ylsulfanyl)octyl N-(3-trimethoxysilylpropyl)carbamate
SMILESCO[Si](CCCNC(=O)OCCCCCCCCSc1cc2cccnc2c2ncccc12)(OC)OC
InChIInChI=1S/C27H39N3O5SSi/c1-32-37(33-2,34-3)20-12-17-30-27(31)35-18-8-6-4-5-7-9-19-36-24-21-22-13-10-15-28-25(22)26-23(24)14-11-16-29-26/h10-11,13-16,21H,4-9,12,17-20H2,1-3H3,(H,30,31)
InChIKeyWAYXZYMXXZGIEO-UHFFFAOYSA-N
XLogP6.21
TPSA91.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.78
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

butyl N-[8-(1,10-phenanthrolin-5-ylsulfanyl)octyl]carbamate;molecular hydrogen
CID 142565649
8-(1,10-phenanthrolin-5-yloxy)octyl N-(3-trimethoxysilylpropyl)carbamate
CID 155602694
1-[2-(1,10-phenanthrolin-5-ylsulfanyl)ethyl]-3-(3-trimethoxysilylpropyl)urea
CID 155602705
5-[2-[2-(1,10-phenanthrolin-5-ylsulfanyl)ethoxy]ethylsulfanyl]-1,10-phenanthroline
CID 11981557
6-(3-trimethoxysilylpropylcarbamoyloxy)hexyl 2-methylprop-2-enoate
CID 171791213
methyl N-[3-[6-[(R)-amino(methoxy)methyl]quinolin-8-yl]propyl]carbamate
CID 90065169
2-[2-[[2-oxo-2-(quinolin-8-ylamino)ethyl]amino]ethoxy]ethyl N-(3-triethoxysilylpropyl)carbamate
CID 102265538
heptadecyl N-(3-triethoxysilylpropyl)carbamate
CID 102190904
methyl 10-oxo-10-(1,10-phenanthrolin-5-ylamino)decanoate
CID 68545365
2-[2,4,6-trioxo-3,5-bis[2-(3-trimethoxysilylpropylcarbamoyloxy)ethyl]-1,3,5-triazinan-1-yl]ethyl N-(3-trimethoxysilylpropyl)carbamate
CID 59824458
2-(1,10-phenanthrolin-5-yloxy)ethanamine
CID 59008923
N-(5-amino-6-dodecylsulfanylquinolin-8-yl)acetamide
CID 51062489

Frequently Asked Questions

What is the IUPAC name of 8-(1,10-phenanthrolin-5-ylsulfanyl)octyl N-(3-trimethoxysilylpropyl)carbamate?
The IUPAC name of 8-(1,10-phenanthrolin-5-ylsulfanyl)octyl N-(3-trimethoxysilylpropyl)carbamate (CID 155602685) is 8-(1,10-phenanthrolin-5-ylsulfanyl)octyl N-(3-trimethoxysilylpropyl)carbamate.
What is the SMILES notation for 8-(1,10-phenanthrolin-5-ylsulfanyl)octyl N-(3-trimethoxysilylpropyl)carbamate?
The canonical SMILES for 8-(1,10-phenanthrolin-5-ylsulfanyl)octyl N-(3-trimethoxysilylpropyl)carbamate is CO[Si](CCCNC(=O)OCCCCCCCCSc1cc2cccnc2c2ncccc12)(OC)OC.
What is the InChIKey of 8-(1,10-phenanthrolin-5-ylsulfanyl)octyl N-(3-trimethoxysilylpropyl)carbamate?
The InChIKey is WAYXZYMXXZGIEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N3O5SSi/c1-32-37(33-2,34-3)20-12-17-30-27(31)35-18-8-6-4-5-7-9-19-36-24-21-22-13-10-15-28-25(22)26-23(24)14-11-16-29-26/h10-11,13-16,21H,4-9,12,17-20H2,1-3H3,(H,30,31).
What are the key properties of 8-(1,10-phenanthrolin-5-ylsulfanyl)octyl N-(3-trimethoxysilylpropyl)carbamate?
8-(1,10-phenanthrolin-5-ylsulfanyl)octyl N-(3-trimethoxysilylpropyl)carbamate has a molecular weight of 545.78 g/mol, XLogP of 6.21, 17 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1,10-phenanthrolin-5-ylsulfanyl)octyl N-(3-trimethoxysilylpropyl)carbamate is sourced from PubChem (CID 155602685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).